1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate

About 1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate

1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate (PubChem CID 46185422) has the molecular formula C40H52N6O11S2 and a molecular weight of 857.02 g/mol. Its IUPAC name is 1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate.

Molecular Properties

Compound Name	1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
PubChem CID	46185422
Molecular Formula	C40H52N6O11S2
Molecular Weight	857.02 g/mol
Exact Mass	856.31
IUPAC Name	1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
SMILES	COCC(COC)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2[C@H]3CN(C(=O)c4nc(-c5ccc(OC)cc5)cs4)C[C@H]3CN2C1=O
InChI	InChI=1S/C40H52N6O11S2/c1-54-21-28(22-55-2)57-39(51)42-31-10-8-6-4-5-7-9-26-17-40(26,38(50)44-59(52,53)29-15-16-29)43-34(47)33-30-20-45(18-25(30)19-46(33)36(31)48)37(49)35-41-32(23-58-35)24-11-13-27(56-3)14-12-24/h7,9,11-14,23,25-26,28-31,33H,4-6,8,10,15-22H2,1-3H3,(H,42,51)(H,43,47)(H,44,50)/b9-7-/t25-,26+,30-,31-,33-,40-/m0/s1
InChIKey	JECABWNXGVZWQI-HZJNHQBCSA-N
XLogP	2.48
TPSA	211.87 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	12
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.02
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?

The IUPAC name of 1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate (CID 46185422) is 1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate.

What is the SMILES notation for 1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?

The canonical SMILES for 1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate is COCC(COC)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2[C@H]3CN(C(=O)c4nc(-c5ccc(OC)cc5)cs4)C[C@H]3CN2C1=O.

What is the InChIKey of 1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?

The InChIKey is JECABWNXGVZWQI-HZJNHQBCSA-N. The full InChI is InChI=1S/C40H52N6O11S2/c1-54-21-28(22-55-2)57-39(51)42-31-10-8-6-4-5-7-9-26-17-40(26,38(50)44-59(52,53)29-15-16-29)43-34(47)33-30-20-45(18-25(30)19-46(33)36(31)48)37(49)35-41-32(23-58-35)24-11-13-27(56-3)14-12-24/h7,9,11-14,23,25-26,28-31,33H,4-6,8,10,15-22H2,1-3H3,(H,42,51)(H,43,47)(H,44,50)/b9-7-/t25-,26+,30-,31-,33-,40-/m0/s1.

What are the key properties of 1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?

1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate has a molecular weight of 857.02 g/mol, XLogP of 2.48, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxypropan-2-yl N-[(1S,4S,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-20-[4-(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-2,15-dioxo-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate is sourced from PubChem (CID 46185422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).